ChemSpider 2D Image | N'-{(E)-[3-Bromo-4-(dimethylamino)phenyl]methylene}-2-(phenylsulfanyl)propanehydrazide | C18H20BrN3OS

N'-{(E)-[3-Bromo-4-(dimethylamino)phenyl]methylene}-2-(phenylsulfanyl)propanehydrazide

  • Molecular FormulaC18H20BrN3OS
  • Average mass406.340 Da
  • Monoisotopic mass405.051025 Da
  • ChemSpider ID7913764

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N'-{(E)-[3-Brom-4-(dimethylamino)phenyl]methylen}-2-(phenylsulfanyl)propanhydrazid [German] [ACD/IUPAC Name]
N'-{(E)-[3-Bromo-4-(dimethylamino)phenyl]methylene}-2-(phenylsulfanyl)propanehydrazide [ACD/IUPAC Name]
N'-{(E)-[3-Bromo-4-(diméthylamino)phényl]méthylène}-2-(phénylsulfanyl)propanehydrazide [French] [ACD/IUPAC Name]
Propanoic acid, 2-(phenylthio)-, 2-[(1E)-[3-bromo-4-(dimethylamino)phenyl]methylene]hydrazide [ACD/Index Name]
2-Phenylsulfanyl-propionic acid (3-bromo-4-dimethylamino-benzylidene)-hydrazide
N-{(1E)-2-[4-(dimethylamino)-3-bromophenyl]-1-azavinyl}-2-phenylthiopropanamide
N'-{(E)-[3-bromo-4-(dimethylamino)phenyl]methylidene}-2-(phenylsulfanyl)propanehydrazide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.607
Molar Refractivity: 106.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3950.73
ACD/KOC (pH 5.5): 13059.43
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 3956.10
ACD/KOC (pH 7.4): 13077.20
Polar Surface Area: 70 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 307.3±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.98E-011  (Modified Grain method)
    Subcooled liquid VP: 7.79E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.8353
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.738 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.828E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -11.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3666
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9324  (months      )
   Biowin4 (Primary Survey Model) :   2.8249  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4082
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1555
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.04E-006 Pa (7.79E-009 mm Hg)
  Log Koa (Koawin est  ): 15.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89 
       Octanol/air (Koa) model:  1.87E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.9755 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.677E+004
      Log Koc:  4.885 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.478 (BCF = 300.7)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.726E+010  hours   (1.136E+009 days)
    Half-Life from Model Lake : 2.973E+011  hours   (1.239E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.35e-005       1.58         1000       
   Water     8.32            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.42            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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